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Structure Deposition Information

Depositing a structure

This service involves a simple 8-step process, during which you will be given the opportunity to correct syntax errors, check the integrity of your data and add additional data during submission. See our CIF Deposition Guidelines for more details.

Step 1: Sign in

You are first prompted to register/sign in to your CCDC account. By having a CCDC account, your contact details will be automatically added during the deposition process. In addition, all the structures that you deposit will be available for you to view and access through the ‘My Structures’ service. If you do not wish to sign up for an account, the “Click here to continue to the deposition process without signing in.” link will take you to the upload page

Step 2: Upload

This step involves the uploading of your crystal data; we require upload of data in CIF format. We strongly encourage data to be deposited either with imbedded structure factor data or with an associated FCF or HKL structure factor file. Submissions should correspond to a single publication. You are required to give a valid name and e-mail address so we can send you the CCDC numbers assigned to the structures in your deposit.

Step 3: Check Syntax

The syntax of the data is then checked using automated systems based on the CCDC’s enCIFersoftware. For further details on correcting syntax errors present in CIF files, please see our Correcting CIFs page.

Step 4: Validation

This is an optional step that provides a comprehensive check of the consistency and integrity of the data using the IUCr’s checkCIF/PLATON service. It may take a few minutes to generate the checkCIF/PLATON report and when the report has been generated for a structure the ‘View report’ button will become active. The ‘View report’ button will be colour coded depending on the level of the checkCIF/PLATON alerts present in the report. You can add responses to these alerts by clicking on the ‘Enter response’ button, adding a response to the relevant box and clicking Save. The checkCIF/PLATON alert and response will then be saved into your CIF in the correct data_ block. At the end of the submission process there is the option to download all the modified CIFs and checkCIF/PLATON reports.

Step 5: Add Publication

You are then requested to add details of where you intend to publish the crystal data (if known). If publication details are listed in the deposited CIF file(s), these should automatically be picked up by our software. You may also choose to deposit your data as a CSD Communication- this will result in the data being immediately made available to the scientific community.

Step 6: Enhance Data

The next step of the submission is a chance to review and add any additional chemical or crystallographic data to each structure. Additional information such as a common chemical name (for example Paracetamol, testosterone etc.), polymorph information or experimental information (such as melting point or recrystallisation solvent) will enhance the data you deposit to the CSD. The page includes a 3D visualiser; we encourage users to check that the structures submitted are correct.

Step 7: Review

The final step of the process is a last chance to review the number of structures you are depositing prior to data submission.

Step 8: Submit

Once the submission is completed the deposited CIFs and any generated checkCIF/PLATON reports can be downloaded by clicking the ‘Retrieve Deposited Files’ button.

You will receive (normally within 3 working hours) a summary report which will contain CCDC Deposition Numbers (CCDC nnnnnnn) for inclusion in your submitted manuscript. Please include this number in a footnote in the published paper, to enable individual datasets to be made available free of charge for bona fide research use, and to aid the referees of your paper when they request data from us.

When including crystallographic data in your publication, unless the journal has specific publication requirements, footnotes should be of the form:

“CCDC nnnnnnn contains the supplementary crystallographic data for this paper. The data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/structures.”

If your paper is rejected by the journal to which it has been submitted and you resubmit to another journal, then you do not need to alert us to the journal change. We have workflows in place with all the major publishers to allow us to update the publication details automatically.

Should a revised CIF be necessary please include the CCDC number originally issued to the data on the first page of the CIF deposition and validation service (in the section CCDC number(s) for resubmissions) and resubmit via the web deposit form. We will overwrite the old data with the new and you will keep the same CCDC deposition number. However, if the original data have already been published, then the revised CIF will be allocated a new CCDC deposition number.

If your data have not appeared in a journal publication within a year of the date of deposition, the CCDC will contact you to ask if the associated paper is still under consideration by a journal.